methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate

C20H21BrFNO3 — CID 90928805

IUPACmethyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrFNO3/c1-3-23(20(25)26-2)18(12-14-4-8-16(21)9-5-14)13-19(24)15-6-10-17(22)11-7-15/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyCVVJVEXYOOPZSI-SFHVURJKSA-N
MW422.29 g/mol
LogP4.86
Rot. Bonds7

About methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate

methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate (PubChem CID 90928805) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate
PubChem CID90928805
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Namemethyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrFNO3/c1-3-23(20(25)26-2)18(12-14-4-8-16(21)9-5-14)13-19(24)15-6-10-17(22)11-7-15/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyCVVJVEXYOOPZSI-SFHVURJKSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate?
The IUPAC name of methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate (CID 90928805) is methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate is CCN(C(=O)OC)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate?
The InChIKey is CVVJVEXYOOPZSI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-3-23(20(25)26-2)18(12-14-4-8-16(21)9-5-14)13-19(24)15-6-10-17(22)11-7-15/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate?
methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate has a molecular weight of 422.29 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 90928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).